1-[(4-methoxyphenyl)methyl]-3-{[(pyridin-3-ylmethyl)amino]methyl}-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one

• ChemBase编号: 396806
• 分子式: C27H27N3O2
• 平均质量: 425.52218
• 单一同位素质量: 425.21032712
• SMILES: n1(c(=O)c(cc2c1cc1c(c2)CCC1)CNCc1cnccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cn1c(=O)c(CNCc2cccnc2)cc2c1cc1CCCc1c2
• InChI: InChI=1S/C27H27N3O2/c1-32-25-9-7-19(8-10-25)18-30-26-14-22-6-2-5-21(22)12-23(26)13-24(27(30)31)17-29-16-20-4-3-11-28-15-20/h3-4,7-15,29H,2,5-6,16-18H2,1H3
• InChIKey: IUQYHNMBFWBUJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxyphenyl)methyl]-3-{[(pyridin-3-ylmethyl)amino]methyl}-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one
• IUPAC传统名: 1-[(4-methoxyphenyl)methyl]-3-{[(pyridin-3-ylmethyl)amino]methyl}-6H,7H,8H-cyclopenta[g]quinolin-2-one
• 别名: 1-(4-methoxybenzyl)-3-{[(3-pyridinylmethyl)amino]methyl}-1,6,7,8-tetrahydro-2H-cyclopenta[g]quinolin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5638387
• LogD (pH = 7.4): 3.2972674
• Log P: 3.9829745
• 摩尔折射率: 127.3717 cm^3
• 极化性: 48.660084 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.9
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6